Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange†,Physical Chemistry Chemical Physics

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Atmospherically relevant acrolein–water complexes: spectroscopic evidence of aldehyde hydration and oxygen atom exchange†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2019-10-15 , DOI: 10.1039/c9cp04910j
Weixing Li _{1,

2,

3} , Assimo Maris _{1,

2,

3} , Camilla Calabrese _{4,

5,

6,

7,

8} , Imanol Usabiaga _{1,

2,

3} , Wolf D. Geppert _{9,

10,

11,

12,

13} , Luca Evangelisti _{1,

2,

3} , Sonia Melandri _{1,

2,

3}

Affiliation

Direct spectroscopic evidence of a reaction occurring between acrolein and water and involving the exchange of an oxygen atom has been obtained by characterizing the non-covalently bound water complexes and their isotopic forms, via rotational spectroscopy. The experimental geometries of the binary and ternary water complexes have been determined, and other stationary points on the reaction path have been characterized using ab initio quantum chemical methods at the MP2/6-311++G(d,p) level. These results can enhance the understanding of the water-mediated atmospherically important reactions involving acrolein.

中文翻译：

大气相关的丙烯醛-水配合物：醛水合和氧原子交换的光谱证据†

通过旋转光谱法表征非共价键合的水络合物及其同位素形式，已经获得了丙烯醛与水之间发生的反应并涉及氧原子交换的直接光谱学证据。确定了二元和三元水配合物的实验几何形状，并使用从头开始的量子化学方法在MP2 / 6-311 ++ G（d，p）级别表征了反应路径上的其他固定点。这些结果可以增强对涉及丙烯醛的水介导的大气重要反应的理解。

更新日期：2019-10-30

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